N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 780853
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nccnc2)C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1nccnc1
• InChI: InChI=1S/C17H25N5O4/c1-4-21(5-2)17(25)14-8-12(10-22(14)15(23)11-26-3)20-16(24)13-9-18-6-7-19-13/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H,20,24)/t12-,14+/m1/s1
• InChIKey: VKIRPXKCMCCGOG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.6164875
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9383484
• LogD (pH = 7.4): -1.9383484
• Log P: -1.9383482
• 摩尔折射率: 93.6003 cm^3
• 极化性: 35.966766 Å^3
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.31
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7